6 papers
Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study
N. Spallanzani, C. A. Rozzi, D. Varsano +4
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that…
First principle theory of correlated transport through nano-junctions
A. Ferretti, A. Calzolari, R. Di Felice +4
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approa…
Molecular phases in coupled quantum dots
M. Rontani, S. Amaha, K. Muraki +4
We present excitation energy spectra of few-electron vertically coupled quantum dots for strong and intermediate inter-dot coupling. By applying a magnetic field, we induce ground…
The coordination dependence of electric-field gradients and hyperfine fields at 5sp impurities on fcc metal surfaces
S. Cottenier, V. Bellini, M. Cakmak +2
We present a comparison between accurate \textit{ab initio} calculations and a high-quality experimental data set (1986-2002) of electric-field gradients and magnetic hyperfine fie…
Structure optimization effects on the electronic properties of BiSrCaCuO
V. Bellini, F. Manghi, T. Thonhauser +1
We present detailed first-principles calculations for the normal state electronic properties of the high T superconductor BiSrCaCuO, by means of the linearized…
3-Body Scattering (3BS) theory of on-site correlation in narrow band materials
Franca Manghi, Massimo Rontani
We present the results of a recently developed approach where the interplay between the itinerant and localized character of electrons in narrow band materials is described by addi…